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| CAS No.: | 7147-89-9 |
|---|---|
| Name: | 4-CHLORO-6-NITRO-M-CRESOL |
| Molecular Structure: | |
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| Formula: | C7H6ClNO3 |
| Molecular Weight: | 187.583 |
| Synonyms: | m-Cresol,4-chloro-6-nitro- (7CI,8CI);4-Chloro-3-methyl-6-nitrophenol;4-Chloro-5-methyl-2-nitrophenol;4-Chloro-6-nitro-3-cresol;4-Chloro-6-nitro-3-methylphenol;4-Chloro-6-nitro-m-cresol;NSC 28451; |
| EINECS: | 230-461-5 |
| Density: | 1.4219 (rough estimate) |
| Melting Point: | 132-134 °C |
| Boiling Point: | 276.7 °C at 760 mmHg |
| Flash Point: | 121.1 °C |
| Appearance: | yellow to greenish powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 24//25 |
| PSA: | 66.05000 |
| LogP: | 2.78540 |
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Specification
The 4-Chloro-3-methyl-6-nitrophenol, with the CAS registry number 7147-89-9 and EINECS registry number 230-461-5, has the systematic name of 4-chloro-5-methyl-2-nitrophenol. It is a kind of yellow to greenish powder. And the molecular formula of the chemical is C7H6ClNO3.
The characteristics of this chemical are as followings: (1)ACD/LogP: 3.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.17; (4)ACD/LogD (pH 7.4): 2.26; (5)ACD/BCF (pH 5.5): 146.82; (6)ACD/BCF (pH 7.4): 18.42; (7)ACD/KOC (pH 5.5): 1205.14; (8)ACD/KOC (pH 7.4): 151.18; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.05 Å2; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 44.39 cm3; (15)Molar Volume: 127.9 cm3; (16)Polarizability: 17.6×10-24cm3; (17)Surface Tension: 56.8 dyne/cm; (18)Density: 1.466 g/cm3; (19)Flash Point: 121.1 °C; (20)Enthalpy of Vaporization: 53.59 kJ/mol; (21)Boiling Point: 276.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00281 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better not to contact with skin and eyes.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1cc(c(O)cc1C)[N+]([O-])=O
(2)InChI: InChI=1/C7H6ClNO3/c1-4-2-7(10)6(9(11)12)3-5(4)8/h2-3,10H,1H3
(3)InChIKey: JBMGJOKJUYGIJH-UHFFFAOYAV